Crystallography Open Database

Information card for entry 7227346

Preview

Coordinates	7227346.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N'-bis(isoquinolinecarboxamide)-1,4-buthane
Formula	C24 H22 N4 O2
Calculated formula	C24 H22 N4 O2
SMILES	c1cccc2c1c(C(=O)NCCCCNC(=O)c1c3ccccc3ccn1)ncc2
Title of publication	Crystal structure analysis of supramolecular arrangements in bis(1-isoquinolinecarboxamide)alkanes and their Ag(i) complexes
Authors of publication	Parra, Nicole; Belmar, Julio B.; Jiménez, Claudio A.; Pasán, Jorge; Ruiz-Pérez, Catalina
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1076
a	8.2326 ± 0.0001 Å
b	12.4302 ± 0.0002 Å
c	9.8859 ± 0.0002 Å
α	90°
β	102.96 ± 0.002°
γ	90°
Cell volume	985.88 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193763 (current)	2017-03-05	cif/ Updating files of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 Original log message: Adding full bibliography for 7227343--7227351.cif.	7227346.cif
189870	2017-01-05	cif/ Adding structures of 7227343, 7227344, 7227345, 7227346, 7227347, 7227348, 7227349, 7227350, 7227351 via cif-deposit CGI script.	7227346.cif